[gmx-users] angular momentum.

David van der Spoel spoel at xray.bmc.uu.se
Fri Sep 27 10:44:15 CEST 2002

On Fri, 2002-09-27 at 10:26, Nguyen Hoang Phuong wrote:
> Dear All,
> the simulations of a peptide in vacuum are performed using NVE
> ensemble. In principal, the angular momentum of the molecule should be
> conserved but in my simulations, its magnitude  increases as a function of
> time. Does anyone know why?
Have you turned on the angular center of mass motion removal?

> Another question is that how GROMACS calculates the rotational
> inertia tensor for a planar molecule? 
It will crash with a determinant error...

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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